README.md
setup.cfg
setup.py
pyxtal_ff/__init__.py
pyxtal_ff/test_all.py
pyxtal_ff/test_properties.py
pyxtal_ff/version.py
pyxtal_ff.egg-info/PKG-INFO
pyxtal_ff.egg-info/SOURCES.txt
pyxtal_ff.egg-info/dependency_links.txt
pyxtal_ff.egg-info/requires.txt
pyxtal_ff.egg-info/top_level.txt
pyxtal_ff/calculator/__init__.py
pyxtal_ff/calculator/elasticity.py
pyxtal_ff/calculator/lammpslib.py
pyxtal_ff/calculator/phonon.py
pyxtal_ff/datasets/Si/PyXtal/PES_graph.py
pyxtal_ff/datasets/Si/PyXtal/Si.json
pyxtal_ff/datasets/Si/PyXtal/Si16.json
pyxtal_ff/datasets/Si/PyXtal/Si4.json
pyxtal_ff/datasets/Si/PyXtal/Si6.json
pyxtal_ff/datasets/Si/PyXtal/Si8.json
pyxtal_ff/datasets/Si/PyXtal/Si_train.json
pyxtal_ff/datasets/Si/PyXtal/bp-16-16-checkpoint.pth
pyxtal_ff/descriptors/ACSF.py
pyxtal_ff/descriptors/EAD.py
pyxtal_ff/descriptors/SNAP.py
pyxtal_ff/descriptors/SO3.py
pyxtal_ff/descriptors/SO4.py
pyxtal_ff/descriptors/Wigner_coefficients.npy
pyxtal_ff/descriptors/_generate_coefs.py
pyxtal_ff/descriptors/angular_momentum.py
pyxtal_ff/descriptors/cutoff.py
pyxtal_ff/descriptors/lbispectrum.py
pyxtal_ff/descriptors/utils.py
pyxtal_ff/models/gaussianprocess.py
pyxtal_ff/models/neuralnetwork.py
pyxtal_ff/models/polynomialregression.py
pyxtal_ff/models/optimizers/lbfgs.py
pyxtal_ff/models/optimizers/lbfgsb.py
pyxtal_ff/models/optimizers/regressor.py
pyxtal_ff/utilities/__init__.py
pyxtal_ff/utilities/base_potential.py
pyxtal_ff/utilities/elements.py
pyxtal_ff/utilities/gradient.py